PubChemLite - Chembl477798 (C21H30N6O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)N(C)C(C)C)O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C

InChI

InChI=1S/C21H30N6O6S2/c1-12(2)9-10-27-21(29)17(18(28)20(23-27)26(5)13(3)4)19-22-15-8-7-14(24-34(6,30)31)11-16(15)35(32,33)25-19/h7-8,11-13,24,28H,9-10H2,1-6H3,(H,22,25)

InChIKey

HQJVPSGXTRMVJB-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-6-[methyl(propan-2-yl)amino]-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	527.17408	214.2
[M+Na]+	549.15602	220.4
[M-H]-	525.15952	214.5
[M+NH4]+	544.20062	216.8
[M+K]+	565.12996	215.1
[M+H-H2O]+	509.16406	206.8
[M+HCOO]-	571.16500	216.4
[M+CH3COO]-	585.18065	248.0
[M+Na-2H]-	547.14147	217.2
[M]+	526.16625	220.5
[M]-	526.16735	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.17408

214.2

[M+Na]+

549.15602

220.4

[M-H]-

525.15952

214.5

[M+NH4]+

544.20062

216.8

[M+K]+

565.12996

215.1

[M+H-H2O]+

509.16406

206.8

[M+HCOO]-

571.16500

216.4

[M+CH3COO]-

585.18065

248.0

[M+Na-2H]-

547.14147

217.2

[M]+

526.16625

220.5

[M]-

526.16735

220.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl477798

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe